4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide

C28H27F4N3O6 — CID 122503131

IUPAC4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC32CCN2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C28H27F4N3O6/c1-39-21-12-17(4-7-20(21)40-11-10-36)25(37)33-14-27(38,28(30,31)32)22-13-19-24(41-15-26(19)8-9-34-26)23(35-22)16-2-5-18(29)6-3-16/h2-7,12-13,34,36,38H,8-11,14-15H2,1H3,(H,33,37)
InChIKeyPOZRXQFUUYSROY-UHFFFAOYSA-N
MW577.53 g/mol
LogP3.03
Rot. Bonds9

About 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide

4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide (PubChem CID 122503131) has the molecular formula C28H27F4N3O6 and a molecular weight of 577.53 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide
PubChem CID122503131
Molecular FormulaC28H27F4N3O6
Molecular Weight577.53 g/mol
Exact Mass577.18
IUPAC Name4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC32CCN2)C(F)(F)F)ccc1OCCO
InChIInChI=1S/C28H27F4N3O6/c1-39-21-12-17(4-7-20(21)40-11-10-36)25(37)33-14-27(38,28(30,31)32)22-13-19-24(41-15-26(19)8-9-34-26)23(35-22)16-2-5-18(29)6-3-16/h2-7,12-13,34,36,38H,8-11,14-15H2,1H3,(H,33,37)
InChIKeyPOZRXQFUUYSROY-UHFFFAOYSA-N
XLogP3.03
TPSA122.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide?
The IUPAC name of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide (CID 122503131) is 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC32CCN2)C(F)(F)F)ccc1OCCO.
What is the InChIKey of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide?
The InChIKey is POZRXQFUUYSROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O6/c1-39-21-12-17(4-7-20(21)40-11-10-36)25(37)33-14-27(38,28(30,31)32)22-13-19-24(41-15-26(19)8-9-34-26)23(35-22)16-2-5-18(29)6-3-16/h2-7,12-13,34,36,38H,8-11,14-15H2,1H3,(H,33,37).
What are the key properties of 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide?
4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide has a molecular weight of 577.53 g/mol, XLogP of 3.03, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 122503131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).